CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198764 (2541694)

Formula C₁₈H₁₉N₃O

MW 293.37

InChIKey SOKSRMUYIAYWHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.3432

PSA 50.27

MR 93.1297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.25985

PM7_Total_Energy_ev -3320.29246

PM7_Electronic_Energy_ev -25428.29392

PM7_Dipole_Debye 2.14183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 316.81

PM7_COSMO_Volue_cubic_ang 362.32

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 3.0486817372378314

OPENEYE_Name (4~{R})-4-~{tert}-butyl-2-(9~{H}-pyrido[3,4-b]indol-1-yl)-4,5-dihydrooxazole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)C4=NC(CO4)C(C)(C)C

Canonical_SMILES CC([C@@H]1COC(=N1)c1nccc2c1[nH]c1c2cccc1)(C)C

InChI 1/C18H19N3O/c1-18(2,3)14-10-22-17(21-14)16-15-12(8-9-19-16)11-6-4-5-7-13(11)20-15/h4-9,14,20H,10H2,1-3H3

InChI_3D 1S/C18H19N3O/c1-18(2,3)14-10-22-17(21-14)16-15-12(8-9-19-16)11-6-4-5-7-13(11)20-15/h4-9,14,20H,10H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,6,13,7,8,9,14,10,11,12,18,19,21,20,22/E:(1,2,3)/rA:41cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;s11;;s13;;;;s14s15s16s17;s6d11;d12s14;s9s10;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;5.2064,3.968,0;4.2555,4.2776,0;2.24,4.2843,0;1.8724,5.6499,0;3.238,6.0175,0;2.739,5.1509,0;4.6201,.9615,0;3.6685,3.4663,0;2.1552,2.0893,0;5.2118,2.9677,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;5.3097,4.4572,0;5.7038,3.9174,0;4.4588,4.7344,0;2.6733,4.0348,0;1.8067,4.5338,0;1.9905,3.851,0;1.6229,5.2166,0;2.1219,6.0832,0;1.4391,5.8994,0;2.8047,6.267,0;3.6713,5.768,0;3.4875,6.4508,0;2.1548,2.5893,0;

Duplicates CHEMBL5198764

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198764.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198764.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198764.sdf

Formula	C₁₈H₁₉N₃O
MW	293.37
InChIKey	SOKSRMUYIAYWHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.3432
PSA	50.27
MR	93.1297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.25985
PM7_Total_Energy_ev	-3320.29246
PM7_Electronic_Energy_ev	-25428.29392
PM7_Dipole_Debye	2.14183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	316.81
PM7_COSMO_Volue_cubic_ang	362.32
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	3.0486817372378314
OPENEYE_Name	(4~{R})-4-~{tert}-butyl-2-(9~{H}-pyrido[3,4-b]indol-1-yl)-4,5-dihydrooxazole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)C4=NC(CO4)C(C)(C)C
Canonical_SMILES	CC([C@@H]1COC(=N1)c1nccc2c1[nH]c1c2cccc1)(C)C
InChI	1/C18H19N3O/c1-18(2,3)14-10-22-17(21-14)16-15-12(8-9-19-16)11-6-4-5-7-13(11)20-15/h4-9,14,20H,10H2,1-3H3
InChI_3D	1S/C18H19N3O/c1-18(2,3)14-10-22-17(21-14)16-15-12(8-9-19-16)11-6-4-5-7-13(11)20-15/h4-9,14,20H,10H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,6,13,7,8,9,14,10,11,12,18,19,21,20,22/E:(1,2,3)/rA:41cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;s11;;s13;;;;s14s15s16s17;s6d11;d12s14;s9s10;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;5.2064,3.968,0;4.2555,4.2776,0;2.24,4.2843,0;1.8724,5.6499,0;3.238,6.0175,0;2.739,5.1509,0;4.6201,.9615,0;3.6685,3.4663,0;2.1552,2.0893,0;5.2118,2.9677,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;5.3097,4.4572,0;5.7038,3.9174,0;4.4588,4.7344,0;2.6733,4.0348,0;1.8067,4.5338,0;1.9905,3.851,0;1.6229,5.2166,0;2.1219,6.0832,0;1.4391,5.8994,0;2.8047,6.267,0;3.6713,5.768,0;3.4875,6.4508,0;2.1548,2.5893,0;
Duplicates	CHEMBL5198764
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198764.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198764.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198764.sdf